{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 555898
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1c(onc1CC1CC1)CN(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)11-22-8-6-16(7-9-22)12-21(3)13-18-19-17(20-23-18)10-15-4-5-15/h14-16H,4-13H2,1-3H3
• InChIKey: LNPGAOBGBCVPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)piperidin-4-yl]methyl}amine
• 别名: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.263204
• LogD (pH = 7.4): 0.15746342
• Log P: 2.99705
• 摩尔折射率: 95.1558 cm^3
• 极化性: 36.414135 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7